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Electronic properties of Ag-doped ZnO: DFT hybrid functional study

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Abstract

Studying the possibility of a p-type conduction mechanism in the Ag-doped ZnO can clarify persisting ambiguities in the related materials and devices. Here, utilizing the first principles study by hybrid functional calculations, we conclude that the potential acceptor defects AgZn and VZn are rare in the low Fermi level conditions required for p-type conduction and, hence, can hardly contribute to the hole generation in ZnO regardless of the assumed O-rich condition. Our results also reveal the exothermicity of the reaction between VO and AgZn to form the complex defect VO–2AgZn which is shown to be a less effective donor than VO. The conversion of the VO to a less electronically effective complex defect is proposed as the mechanism responsible for the conductivity instabilities in the silver doped zinc oxide.

Graphical abstract: Electronic properties of Ag-doped ZnO: DFT hybrid functional study

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Publication details

The article was received on 10 Mar 2018, accepted on 08 May 2018 and first published on 08 May 2018


Article type: Paper
DOI: 10.1039/C8CP01578C
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Electronic properties of Ag-doped ZnO: DFT hybrid functional study

    S. Masoumi, E. Nadimi and F. Hossein-Babaei, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP01578C

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